scPDB - 2h44 entry

Protein Data Bank Entry:

PDB ID : 2h44

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-05-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cGMP-specific 3',5'-cyclic phosphodiesterase
ID:	PDE5A_HUMAN
AC:	O76074
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	23.290
Number of residues:	49
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	ZN MG

Cavity properties

Ligandability	Volume (Å3)
1.349	1164.375

% Hydrophobic	% Polar
56.52	43.48
According to VolSite

Ligand :

HET Code:	7CA
Formula:	C27H31O10
Molecular weight:	515.529 g/mol
DrugBank ID:	-
Buried Surface Area:	76.18 %
Polar Surface area:	157.97 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
70.0134	27.0025	26.7287

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
O10	O	HOH- 26	2.68	167.66	H-Bond (Ligand Donor)	false
O7	NE2	HIS- 613	2.71	145.48	H-Bond (Protein Donor)	false
C27	CB	ASN- 661	4.25	0	Hydrophobic	false
O4	N	ILE- 665	2.83	161.88	H-Bond (Protein Donor)	false
C14	CB	ILE- 665	4.08	0	Hydrophobic	false
C15	CB	SER- 668	4.4	0	Hydrophobic	false
C26	CD1	LEU- 725	4.43	0	Hydrophobic	false
C6	CD2	LEU- 765	4.43	0	Hydrophobic	false
C24	CD2	LEU- 765	3.68	0	Hydrophobic	false
C1	CB	ALA- 767	3.83	0	Hydrophobic	false
C2	CB	ALA- 767	4.35	0	Hydrophobic	false
C1	CD1	ILE- 768	4.33	0	Hydrophobic	false
C5	CB	ILE- 768	4.06	0	Hydrophobic	false
C2	CD1	ILE- 768	3.77	0	Hydrophobic	false
C1	CG2	ILE- 778	3.72	0	Hydrophobic	false
C1	CB	ALA- 779	3.96	0	Hydrophobic	false
C3	CB	ALA- 779	4.44	0	Hydrophobic	false
C21	CG1	VAL- 782	3.69	0	Hydrophobic	false
C22	CG1	VAL- 782	4.45	0	Hydrophobic	false
C3	CG2	VAL- 782	4	0	Hydrophobic	false
C4	CG1	VAL- 782	4.08	0	Hydrophobic	false
C20	CB	ALA- 783	4.02	0	Hydrophobic	false
C20	CD1	PHE- 786	4.36	0	Hydrophobic	false
C21	CE1	PHE- 786	3.81	0	Hydrophobic	false
C27	CZ	PHE- 786	4.19	0	Hydrophobic	false
C20	CD1	LEU- 804	3.78	0	Hydrophobic	false
C14	CD2	LEU- 804	3.49	0	Hydrophobic	false
C15	CD1	LEU- 804	3.53	0	Hydrophobic	false
C20	CG1	ILE- 813	4.14	0	Hydrophobic	false
C17	CB	MET- 816	4.29	0	Hydrophobic	false
C17	CG	GLN- 817	4.29	0	Hydrophobic	false
C11	CD1	PHE- 820	3.46	0	Hydrophobic	false
C16	CB	PHE- 820	3.84	0	Hydrophobic	false